1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene

C26H38O6S — CID 58939456

IUPAC1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
SMILESCOCCCCCCOc1ccc(S(=O)(=O)c2ccc(OCCCCCCOC)cc2)cc1
InChIInChI=1S/C26H38O6S/c1-29-19-7-3-5-9-21-31-23-11-15-25(16-12-23)33(27,28)26-17-13-24(14-18-26)32-22-10-6-4-8-20-30-2/h11-18H,3-10,19-22H2,1-2H3
InChIKeyTUXISXIXPJPRKL-UHFFFAOYSA-N
MW478.65 g/mol
LogP5.69
Rot. Bonds18

About 1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene

1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene (PubChem CID 58939456) has the molecular formula C26H38O6S and a molecular weight of 478.65 g/mol. Its IUPAC name is 1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
PubChem CID58939456
Molecular FormulaC26H38O6S
Molecular Weight478.65 g/mol
Exact Mass478.24
IUPAC Name1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
SMILESCOCCCCCCOc1ccc(S(=O)(=O)c2ccc(OCCCCCCOC)cc2)cc1
InChIInChI=1S/C26H38O6S/c1-29-19-7-3-5-9-21-31-23-11-15-25(16-12-23)33(27,28)26-17-13-24(14-18-26)32-22-10-6-4-8-20-30-2/h11-18H,3-10,19-22H2,1-2H3
InChIKeyTUXISXIXPJPRKL-UHFFFAOYSA-N
XLogP5.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol
CID 139963560
4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
CID 139963527
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene
CID 154513847
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785
4-(2-methoxyethoxy)benzenesulfonyl fluoride
CID 98661024
ethane;1-methoxy-4-(4-methoxybutoxy)benzene
CID 143283261
4-(2-aminoethoxy)-N-(4-methoxybutyl)benzenesulfonamide
CID 106053962
1-(5-chloropentoxy)-4-methylsulfonylbenzene
CID 43806955
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene?
The IUPAC name of 1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene (CID 58939456) is 1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene.
What is the SMILES notation for 1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene?
The canonical SMILES for 1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene is COCCCCCCOc1ccc(S(=O)(=O)c2ccc(OCCCCCCOC)cc2)cc1.
What is the InChIKey of 1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene?
The InChIKey is TUXISXIXPJPRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6S/c1-29-19-7-3-5-9-21-31-23-11-15-25(16-12-23)33(27,28)26-17-13-24(14-18-26)32-22-10-6-4-8-20-30-2/h11-18H,3-10,19-22H2,1-2H3.
What are the key properties of 1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene?
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene has a molecular weight of 478.65 g/mol, XLogP of 5.69, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene is sourced from PubChem (CID 58939456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).